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Adsorption of chlorophenol on the Cu(111) surface: A first-principles density functional theory study

Altarawneh, M., Radny, M.W., Smith, P.V., Mackie, J.C., Kennedy, E.M. and Dlugogorski, B.Z. (2008) Adsorption of chlorophenol on the Cu(111) surface: A first-principles density functional theory study. Applied Surface Science, 254 (14). pp. 4218-4224.

Link to Published Version: http://dx.doi.org/10.1016/j.apsusc.2008.01.045
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Abstract

The interaction between a 2-chlorophenol (C 6H 4OHCl) molecule and the Cu(1 1 1) surface has been investigated using density functional theory as an initial step in gaining a better understanding of the catalyzed formation of dioxin compounds on a clean copper surface. The 2-chlorophenol molecule is found to form several weakly bonded, horizontally and vertically oriented configurations. Dissociative modes have also been investigated. For the latter, the formation of phenyl and benzyne fragments is found to be more energetically favourable than the formation of 2-chlorophenoxy radicals.

Publication Type: Journal Article
Publisher: Elsevier BV
Copyright: © 2008 Elsevier B.V.
URI: http://researchrepository.murdoch.edu.au/id/eprint/22792
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